
 CHEMBL11054

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.0224    0.1995    0.1445 C   0  0  0  0  0
    2.4685    0.0876    0.0799 N   0  0  0  0  0
    3.2447    1.2200    0.0406 C   0  0  0  0  0
    4.5967    1.1525   -0.0304 C   0  0  0  0  0
    5.3234   -0.0618   -0.0639 C   0  0  0  0  0
    6.5471   -0.0961   -0.1333 O   0  0  0  0  0
    4.4953   -1.1881   -0.0124 N   0  0  0  0  0
    3.0857   -1.1677    0.0481 C   0  0  0  0  0
    2.4276   -2.2113    0.0708 O   0  0  0  0  0
    5.1672   -2.4724   -0.0427 C   0  0  0  0  0
    5.0240    2.4455   -0.0534 N   0  0  0  0  0
    3.9049    3.2559   -0.0023 C   0  0  0  0  0
    2.8096    2.5082    0.0676 N   0  0  0  0  0
    3.9468    4.7220    0.0053 C   0  0  0  0  0
    5.0568    5.4440   -0.4608 C   0  0  0  0  0
    5.0426    6.8386   -0.4274 C   0  0  0  0  0
    3.9441    7.5336    0.0630 C   0  0  0  0  0
    2.8339    6.8294    0.5192 C   0  0  0  0  0
    2.8352    5.4329    0.4860 C   0  0  0  0  0
    6.1010    7.5726   -0.8772 O   0  0  0  0  0
    0.5383   -0.7797    0.1800 H   0  0  0  0  0
    0.6664    0.7337   -0.7422 H   0  0  0  0  0
    0.7470    0.7585    1.0445 H   0  0  0  0  0
    4.4780   -3.3154    0.0454 H   0  0  0  0  0
    5.8882   -2.5172    0.7803 H   0  0  0  0  0
    5.7173   -2.5594   -0.9855 H   0  0  0  0  0
    5.9876    2.7487   -0.0782 H   0  0  0  0  0
    5.9219    4.9299   -0.8641 H   0  0  0  0  0
    3.9503    8.6199    0.0824 H   0  0  0  0  0
    1.9666    7.3636    0.8981 H   0  0  0  0  0
    1.9587    4.8932    0.8428 H   0  0  0  0  0
    6.7738    6.9760   -1.2425 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  8  1  0  0  0
  2  3  1  0  0  0
  3 13  1  0  0  0
  3  4  2  0  0  0
  4 11  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
 10 24  1  0  0  0
 10 25  1  0  0  0
 10 26  1  0  0  0
 11 12  1  0  0  0
 11 27  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 17 29  1  0  0  0
 18 19  2  0  0  0
 18 30  1  0  0  0
 19 31  1  0  0  0
 20 32  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL11054

>  <PubChem CID>
848601

>  <Formula>
C13H12N4O3

>  <Molecular Weight>
272.264000

>  <IUPAC Name>
8-(3-hydroxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione

>  <XlogP>
1.800

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3=CC(=CC=C3)O

>  <Isomeric SMILES>
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3=CC(=CC=C3)O

>  <InChI Std. ID>
InChI=1S/C13H12N4O3/c1-16-11-9(12(19)17(2)13(16)20)14-10(15-11)7-4-3-5-8(18)6-7/h3-6,18H,1-2H3,(H,14,15)

>  <InChI Key>
UZPPSCQEEUUJSB-UHFFFAOYSA-N

